CID 133065415

Glucostrophanthidin

Structural Information

Molecular Formula
C29H42O11
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O)O
InChI
InChI=1S/C29H42O11/c1-26-6-3-18-19(29(26,37)9-5-17(26)15-10-21(32)38-13-15)4-8-28(36)11-16(2-7-27(18,28)14-31)39-25-24(35)23(34)22(33)20(12-30)40-25/h10,14,16-20,22-25,30,33-37H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29-/m0/s1
InChIKey
UWXGONCJXIMJRE-BETXHDQMSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2727 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.27998 227.2
[M+Na]+ 589.26192 229.0
[M-H]- 565.26542 230.2
[M+NH4]+ 584.30652 238.1
[M+K]+ 605.23586 227.8
[M+H-H2O]+ 549.26996 223.9
[M+HCOO]- 611.27090 221.2
[M+CH3COO]- 625.28655 244.1
[M+Na-2H]- 587.24737 246.7
[M]+ 566.27215 222.3
[M]- 566.27325 222.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.